diff --git a/.gitattributes b/.gitattributes index bed0738c7eeb449bca98b5d2f33c89a1ee56349a..942be51d66d34e94592bb2cdab31323b4b013b09 100644 --- a/.gitattributes +++ b/.gitattributes @@ -58,3 +58,39 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text # Video files - compressed *.mp4 filter=lfs diff=lfs merge=lfs -text *.webm filter=lfs diff=lfs merge=lfs -text +aobasis/siesta.HSX filter=lfs diff=lfs merge=lfs -text +aobasis/siesta.DM filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-50/scf/VSC filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-50/scf/diamond.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-50/scf/diamond.save/wfc10.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-50/scf/diamond.save/wfc13.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-50/scf/diamond.save/wfc3.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-50/scf/diamond.save/wfc5.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-50/scf/diamond.save/wfc4.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-50/scf/diamond.save/wfc14.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-50/scf/diamond.save/wfc2.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-50/scf/diamond.save/wfc9.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-50/scf/diamond.save/wfc11.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-50/scf/diamond.save/wfc12.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-50/scf/diamond.save/wfc6.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-50/scf/diamond.save/wfc8.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-50/scf/diamond.save/wfc1.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-50/scf/diamond.save/wfc7.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-28/scf/VSC filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-28/scf/diamond.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-28/scf/diamond.save/wfc10.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-28/scf/diamond.save/wfc13.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-28/scf/diamond.save/wfc3.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-28/scf/diamond.save/wfc5.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-28/scf/diamond.save/wfc4.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-28/scf/diamond.save/wfc14.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-28/scf/diamond.save/wfc2.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-28/scf/diamond.save/wfc9.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-28/scf/diamond.save/wfc11.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-28/scf/diamond.save/wfc12.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-28/scf/diamond.save/wfc6.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-28/scf/diamond.save/wfc8.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-28/scf/diamond.save/wfc1.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-28/scf/diamond.save/wfc7.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-17/scf/VSC filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-17/scf/diamond.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text diff --git a/1_data_prepare/band_compare_sc.png b/1_data_prepare/band_compare_sc.png new file mode 100644 index 0000000000000000000000000000000000000000..698df7b1c448cd2541e06adb85e5e89ea151124a --- /dev/null +++ b/1_data_prepare/band_compare_sc.png @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fe48222e0013fbe99e8518fa1360e429b9e06892762c6168230aa1d393f42818 +size 434208 diff --git a/1_data_prepare/band_compare_uc.png b/1_data_prepare/band_compare_uc.png new file mode 100644 index 0000000000000000000000000000000000000000..697f945620c6800d1538313664dd18b289e46bb0 --- /dev/null +++ b/1_data_prepare/band_compare_uc.png @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:545090d181fce60fb83a4bacede4c5fb81065c725c5f5b31f82b9b9180b4f991 +size 178415 diff --git a/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/hamiltonians.h5 b/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/hamiltonians.h5 new file mode 100644 index 0000000000000000000000000000000000000000..32ee85cd9f1c4e10b569218a61de93fc28917440 --- /dev/null +++ b/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/hamiltonians.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:962be8d22682ea214586b7e837af4079ee01fd2b79a2b0d7a20d46c100937824 +size 4458336 diff --git a/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/overlaps.h5 b/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/overlaps.h5 new file mode 100644 index 0000000000000000000000000000000000000000..55312e84ce55029d5435779709c4ca6d665054ce --- /dev/null +++ b/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/overlaps.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1bed6b58dc840ee991302289b058922db3de5c49aab54353459b9f57a49ce518 +size 3987840 diff --git a/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/rc.h5 b/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/rc.h5 new file mode 100644 index 0000000000000000000000000000000000000000..85e9ca03b63b110fa2e05b59881a80f739ba960d --- /dev/null +++ b/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/rc.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0e5d613b2c78519e17420ae6e4fee42c14d56b62c1033ba556bcf6ebb1ae7bfd +size 1068600 diff --git a/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/rh.h5 b/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/rh.h5 new file mode 100644 index 0000000000000000000000000000000000000000..1cdf1c4593a4e692dab69f38ed893178dd6f680e --- /dev/null +++ b/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/rh.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c3b9634089435c0f8c63f101ac52b743cbdfdb6adc47da83bd2769fc9736a3fb +size 4141696 diff --git a/1_data_prepare/data/disp-17/scf/VSC b/1_data_prepare/data/disp-17/scf/VSC new file mode 100644 index 0000000000000000000000000000000000000000..7e47868faca8571648076792a16a14e4af329e23 --- /dev/null +++ b/1_data_prepare/data/disp-17/scf/VSC @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0eb83a68285ea6737db809202f3b84893667e65ec86da8493dbc6666e0ab7c9c +size 1079568 diff --git a/1_data_prepare/data/disp-17/scf/diamond.save/charge-density.dat b/1_data_prepare/data/disp-17/scf/diamond.save/charge-density.dat new file mode 100644 index 0000000000000000000000000000000000000000..1f415f1741257aeb3fbcef0b4bdba9d3b4d8e357 --- /dev/null +++ b/1_data_prepare/data/disp-17/scf/diamond.save/charge-density.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2861012c453b8cfc30bd806fc7a26079800758a54ba3af94f2ca45ae809dfc29 +size 1078592 diff --git a/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/hamiltonians.h5 b/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/hamiltonians.h5 new file mode 100644 index 0000000000000000000000000000000000000000..9989adc608ee014d2ac3fd5ede6d09f0437510f6 --- /dev/null +++ b/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/hamiltonians.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e70ad45567d3839bd917dfe91028f241bcf873beb402f93a6e7e43c1ef8534d9 +size 4432608 diff --git a/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/overlaps.h5 b/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/overlaps.h5 new file mode 100644 index 0000000000000000000000000000000000000000..00fbb1ec9982c57546ac88fe329fdd7e01841733 --- /dev/null +++ b/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/overlaps.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:73819b769edc86e8254718f42ea8ea70133c09d7bb702a56313b19f1d53801d7 +size 4014080 diff --git a/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/rc.h5 b/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/rc.h5 new file mode 100644 index 0000000000000000000000000000000000000000..a0a05674ea923e2a975094533a6a9da2dee42cf6 --- /dev/null +++ b/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/rc.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1163055ff70859dd24642d9225be41daf22372196aa700cc7b77e097171604f1 +size 1072560 diff --git a/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/rh.h5 b/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/rh.h5 new file mode 100644 index 0000000000000000000000000000000000000000..a881c4a6805c26d30a9c4b6026108c2eeb34cff5 --- /dev/null +++ b/1_data_prepare/data/disp-28/reconstruction/aohamiltonian/rh.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d9fc43b6d1bfcb04d2b4d7d40bf462cb93a711a3d2737d219d830cc8b0514365 +size 4169472 diff --git a/1_data_prepare/data/disp-28/scf/VSC b/1_data_prepare/data/disp-28/scf/VSC new file mode 100644 index 0000000000000000000000000000000000000000..8d8fac86d1157a88d48d1d5459c34192ee04e536 --- /dev/null +++ b/1_data_prepare/data/disp-28/scf/VSC @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:41627d34351ad49fd0695164be9c48bd8489aff98786420ff638d16b076c85e8 +size 1079568 diff --git a/1_data_prepare/data/disp-28/scf/diamond.save/charge-density.dat b/1_data_prepare/data/disp-28/scf/diamond.save/charge-density.dat new file mode 100644 index 0000000000000000000000000000000000000000..cfeaf2aa6bd5bf8e3d3922ffe65b3f827bacc599 --- /dev/null +++ b/1_data_prepare/data/disp-28/scf/diamond.save/charge-density.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ed45c2b79aa3c4c513d7c2db6a425d626852707890e5094ceaaad9ac5e4f1297 +size 1078592 diff --git a/1_data_prepare/data/disp-28/scf/diamond.save/wfc1.dat b/1_data_prepare/data/disp-28/scf/diamond.save/wfc1.dat new file mode 100644 index 0000000000000000000000000000000000000000..b9542b56d373ed92f5702f5e0061f0428c5a3dfc --- /dev/null +++ b/1_data_prepare/data/disp-28/scf/diamond.save/wfc1.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2c9302ee1d07db056e40041a28ad215b7aa08530dfb97435046048888a1c0815 +size 2572736 diff --git a/1_data_prepare/data/disp-28/scf/diamond.save/wfc10.dat b/1_data_prepare/data/disp-28/scf/diamond.save/wfc10.dat new file mode 100644 index 0000000000000000000000000000000000000000..6eb3adb174729c88324ab7f4cf63b0f5565f2dc6 --- /dev/null +++ b/1_data_prepare/data/disp-28/scf/diamond.save/wfc10.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c0fb74ba6a6606c5db9a3b4576fcf895c5189298bc9cbea083943e0bc2abee3c +size 2529244 diff --git a/1_data_prepare/data/disp-28/scf/diamond.save/wfc11.dat b/1_data_prepare/data/disp-28/scf/diamond.save/wfc11.dat new file mode 100644 index 0000000000000000000000000000000000000000..4115e30e7dbea8204cb5131c1a7043b0a259f893 --- /dev/null +++ b/1_data_prepare/data/disp-28/scf/diamond.save/wfc11.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:27473ed434b9526b01a240895a3263f5667e4c557e68f456d01ef8d28c7ba67f +size 2529244 diff --git a/1_data_prepare/data/disp-28/scf/diamond.save/wfc12.dat b/1_data_prepare/data/disp-28/scf/diamond.save/wfc12.dat new file mode 100644 index 0000000000000000000000000000000000000000..d99c1eddbeec6c2f34ffe30906b0ff867166a09b --- /dev/null +++ b/1_data_prepare/data/disp-28/scf/diamond.save/wfc12.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4079fd825a80a47d035792b9fbe9724c4cbb27f77747af2b2d0ae2235b09dcc2 +size 2529244 diff --git a/1_data_prepare/data/disp-28/scf/diamond.save/wfc13.dat b/1_data_prepare/data/disp-28/scf/diamond.save/wfc13.dat new file mode 100644 index 0000000000000000000000000000000000000000..6cd24511b3999f2db655874cdb65ce44cb9998ac --- /dev/null +++ b/1_data_prepare/data/disp-28/scf/diamond.save/wfc13.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d4d862b06b7f862fbe58ccc368d445a3d3903c6e7321b365ac7269130d59b3bd +size 2529244 diff --git a/1_data_prepare/data/disp-28/scf/diamond.save/wfc14.dat b/1_data_prepare/data/disp-28/scf/diamond.save/wfc14.dat new file mode 100644 index 0000000000000000000000000000000000000000..b6ef8dc12ea7ad931214fc46ef05fb8327eb5d37 --- /dev/null +++ b/1_data_prepare/data/disp-28/scf/diamond.save/wfc14.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a385baecfffb053e820e53c32e0d551f4684ba781227dc010bc9dca28b827a6f +size 2529244 diff --git a/1_data_prepare/data/disp-28/scf/diamond.save/wfc2.dat b/1_data_prepare/data/disp-28/scf/diamond.save/wfc2.dat new file mode 100644 index 0000000000000000000000000000000000000000..0f26b6da4fa79a44f21a018feb1013f4252f3127 --- /dev/null +++ b/1_data_prepare/data/disp-28/scf/diamond.save/wfc2.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8574e30fcb4b925dae7f1ac7cc52eb7a678c7c177f68b08052ee518d07a56315 +size 2522432 diff --git a/1_data_prepare/data/disp-28/scf/diamond.save/wfc3.dat b/1_data_prepare/data/disp-28/scf/diamond.save/wfc3.dat new file mode 100644 index 0000000000000000000000000000000000000000..2104c9cd9cacad3caa863ee28ebcd8e6915cd316 --- /dev/null +++ b/1_data_prepare/data/disp-28/scf/diamond.save/wfc3.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bcdd56a481525ec52366f5642ba96a387cbff432c0d7b4d14f7715a836458fb9 +size 2505140 diff --git a/1_data_prepare/data/disp-28/scf/diamond.save/wfc4.dat b/1_data_prepare/data/disp-28/scf/diamond.save/wfc4.dat new file mode 100644 index 0000000000000000000000000000000000000000..81105d87a56b944c63275af554db2ef2758b462f --- /dev/null +++ b/1_data_prepare/data/disp-28/scf/diamond.save/wfc4.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a4d3f16b9b27ba381a9411072953798b6af69dc1eee98c877d9d7280bac02204 +size 2529244 diff --git a/1_data_prepare/data/disp-28/scf/diamond.save/wfc5.dat b/1_data_prepare/data/disp-28/scf/diamond.save/wfc5.dat new file mode 100644 index 0000000000000000000000000000000000000000..78a20d5863f13109ef1eced2da869a26458edaa2 --- /dev/null +++ b/1_data_prepare/data/disp-28/scf/diamond.save/wfc5.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c73c1e7ba909143730506632313deeccd3ff5671ed090d7a207456d1d4f6643b +size 2522432 diff --git a/1_data_prepare/data/disp-28/scf/diamond.save/wfc6.dat b/1_data_prepare/data/disp-28/scf/diamond.save/wfc6.dat new file mode 100644 index 0000000000000000000000000000000000000000..a945a7ccab1c0259562ee5464adf5821b2f7050e --- /dev/null +++ b/1_data_prepare/data/disp-28/scf/diamond.save/wfc6.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:96510ada61e18de9bfbe3bd99fd23548185b935f63c546cbfccdd565567fa134 +size 2522432 diff --git a/1_data_prepare/data/disp-28/scf/diamond.save/wfc7.dat b/1_data_prepare/data/disp-28/scf/diamond.save/wfc7.dat new file mode 100644 index 0000000000000000000000000000000000000000..cd780ad54f72ed765752523763c026173d3b1f27 --- /dev/null +++ b/1_data_prepare/data/disp-28/scf/diamond.save/wfc7.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7a799c835d834c2f22ca2b8926dfe834e3eb1fbf374465c18cd9dd589431cb61 +size 2522432 diff --git a/1_data_prepare/data/disp-28/scf/diamond.save/wfc8.dat b/1_data_prepare/data/disp-28/scf/diamond.save/wfc8.dat new file mode 100644 index 0000000000000000000000000000000000000000..566e2e514992c2d212d3001fc4da42efaca2df50 --- /dev/null +++ b/1_data_prepare/data/disp-28/scf/diamond.save/wfc8.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0969312733fb3524e96aece59d6cfa412cbedb0f220b847a96e0fd9ba364f17d +size 2505140 diff --git a/1_data_prepare/data/disp-28/scf/diamond.save/wfc9.dat b/1_data_prepare/data/disp-28/scf/diamond.save/wfc9.dat new file mode 100644 index 0000000000000000000000000000000000000000..355a3e661beb3f147c383a0ae7a4017028340744 --- /dev/null +++ b/1_data_prepare/data/disp-28/scf/diamond.save/wfc9.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5571fae00270551d369dacd82ece90328dda028ee1d3d6d6e9915ec1d1a7f6bf +size 2505140 diff --git a/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/hamiltonians.h5 b/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/hamiltonians.h5 new file mode 100644 index 0000000000000000000000000000000000000000..6d4f193a11dadf4c30448e9e2246fd762d3ed2f6 --- /dev/null +++ b/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/hamiltonians.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1e048c4a3377457b3d0993a8877b84d3026bb2d0085550cd7ef7bc2321127aaf +size 4381573 diff --git a/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/overlaps.h5 b/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/overlaps.h5 new file mode 100644 index 0000000000000000000000000000000000000000..662591178dc8ab025670180211e58fc800b65811 --- /dev/null +++ b/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/overlaps.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:49dec9dc540e2a58d7c5851d6afdcaa13c959d0b137ba22067e487e1dfa688d1 +size 4063344 diff --git a/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/rc.h5 b/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/rc.h5 new file mode 100644 index 0000000000000000000000000000000000000000..6d9cc9ebcafa9de5ce65feb3fa7dbac6e208cd0b --- /dev/null +++ b/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/rc.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5da26cea64ce4e1bfb6d223fc9095e2ba099a04bda8b95a75e3aaaf4ee505cea +size 1082112 diff --git a/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/rh.h5 b/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/rh.h5 new file mode 100644 index 0000000000000000000000000000000000000000..bb458f2c2cd15a6b6ca35542337a1ef271bcb8f7 --- /dev/null +++ b/1_data_prepare/data/disp-50/reconstruction/aohamiltonian/rh.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f0256db2c10b97c216f930c8e9f98ba679637cf6d3b3467b1101e31d954bf561 +size 4223016 diff --git a/1_data_prepare/data/disp-50/scf/VSC b/1_data_prepare/data/disp-50/scf/VSC new file mode 100644 index 0000000000000000000000000000000000000000..66206ac5735f45a00897c194897b8785fa0654e1 --- /dev/null +++ b/1_data_prepare/data/disp-50/scf/VSC @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f76ec13ad19e232e760a7d1ed70fc9d2077afdc96ea1074d5645a1367919ce9d +size 1079568 diff --git a/1_data_prepare/data/disp-50/scf/diamond.save/charge-density.dat b/1_data_prepare/data/disp-50/scf/diamond.save/charge-density.dat new file mode 100644 index 0000000000000000000000000000000000000000..c1aca3add3ff31e1858ecbf359f942648e61f6c6 --- /dev/null +++ b/1_data_prepare/data/disp-50/scf/diamond.save/charge-density.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c961d0e624d671daf9719668d5e1ff1153163b1d9e28df3c1293ba4e4ff6c2f6 +size 1078592 diff --git a/1_data_prepare/data/disp-50/scf/diamond.save/wfc1.dat b/1_data_prepare/data/disp-50/scf/diamond.save/wfc1.dat new file mode 100644 index 0000000000000000000000000000000000000000..84fb26c60df97ff0a3bd11863d3c3c458a042204 --- /dev/null +++ b/1_data_prepare/data/disp-50/scf/diamond.save/wfc1.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:497a87516c819012c08d9bf448b235f567dcbd89bcf97b97210848a2a83bee0c +size 2572736 diff --git a/1_data_prepare/data/disp-50/scf/diamond.save/wfc10.dat b/1_data_prepare/data/disp-50/scf/diamond.save/wfc10.dat new file mode 100644 index 0000000000000000000000000000000000000000..b38270bf46087b1215516b1fa90b2d2aca2ef421 --- /dev/null +++ b/1_data_prepare/data/disp-50/scf/diamond.save/wfc10.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f17f03ce294f16ba6693f2de0a026f68ad1156b0d706029bfbdde815776930e6 +size 2529244 diff --git a/1_data_prepare/data/disp-50/scf/diamond.save/wfc11.dat b/1_data_prepare/data/disp-50/scf/diamond.save/wfc11.dat new file mode 100644 index 0000000000000000000000000000000000000000..f26400ec3ad961febcc44d4cdcc9ce6454727546 --- /dev/null +++ b/1_data_prepare/data/disp-50/scf/diamond.save/wfc11.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:631640012cd00858711168f8ef33d917e8344aae737181183135380405c956ae +size 2529244 diff --git a/1_data_prepare/data/disp-50/scf/diamond.save/wfc12.dat b/1_data_prepare/data/disp-50/scf/diamond.save/wfc12.dat new file mode 100644 index 0000000000000000000000000000000000000000..ac007b1ffedb3eb3cc8e1b8d2ecd7dd034d1420d --- /dev/null +++ b/1_data_prepare/data/disp-50/scf/diamond.save/wfc12.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f6a1790a7d7a83fc59b917e9d7bcedcfa7c198d26a837f2043c00baf6177e9ae +size 2529244 diff --git a/1_data_prepare/data/disp-50/scf/diamond.save/wfc13.dat b/1_data_prepare/data/disp-50/scf/diamond.save/wfc13.dat new file mode 100644 index 0000000000000000000000000000000000000000..096a249df4618c063df5577a638c4620cd488675 --- /dev/null +++ b/1_data_prepare/data/disp-50/scf/diamond.save/wfc13.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2fff9481b6d85d7eb46e452c7d898384218ed1296adf67123ac80c414d8258ae +size 2529244 diff --git a/1_data_prepare/data/disp-50/scf/diamond.save/wfc14.dat b/1_data_prepare/data/disp-50/scf/diamond.save/wfc14.dat new file mode 100644 index 0000000000000000000000000000000000000000..b1d7af94d712caf653af506f02476219c3778fb5 --- /dev/null +++ b/1_data_prepare/data/disp-50/scf/diamond.save/wfc14.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4962e6d8b04945734ac70509868d8353128a9754319c5a79dd6944c87313538e +size 2529244 diff --git a/1_data_prepare/data/disp-50/scf/diamond.save/wfc2.dat b/1_data_prepare/data/disp-50/scf/diamond.save/wfc2.dat new file mode 100644 index 0000000000000000000000000000000000000000..e4a3de1a547d18e36ffd55e52523ab77e75616fe --- /dev/null +++ b/1_data_prepare/data/disp-50/scf/diamond.save/wfc2.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:53c5a187988b58aec4e610528208f49d684e49e7f3e7d6b9feab762b747df019 +size 2522432 diff --git a/1_data_prepare/data/disp-50/scf/diamond.save/wfc3.dat b/1_data_prepare/data/disp-50/scf/diamond.save/wfc3.dat new file mode 100644 index 0000000000000000000000000000000000000000..226b4c8b59de2ef625b5e47006dae2957b22399e --- /dev/null +++ b/1_data_prepare/data/disp-50/scf/diamond.save/wfc3.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6e8db1ae2389457f0f9c824d29b83210161cf28580dd50d4be55fb4e934a6440 +size 2505140 diff --git a/1_data_prepare/data/disp-50/scf/diamond.save/wfc4.dat b/1_data_prepare/data/disp-50/scf/diamond.save/wfc4.dat new file mode 100644 index 0000000000000000000000000000000000000000..982c8783bd4ef852c9171fd281d45abc984ffa28 --- /dev/null +++ b/1_data_prepare/data/disp-50/scf/diamond.save/wfc4.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9efdb42b3800f80527ab574a88227f5221f9dfaa6d27ab9c19781372f8f2520b +size 2529244 diff --git a/1_data_prepare/data/disp-50/scf/diamond.save/wfc5.dat b/1_data_prepare/data/disp-50/scf/diamond.save/wfc5.dat new file mode 100644 index 0000000000000000000000000000000000000000..7c1c68edabac0f5ba1fa394c5fdd12dc1602467a --- /dev/null +++ b/1_data_prepare/data/disp-50/scf/diamond.save/wfc5.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5dc0b426ff4b5a497e707ffeeca027d02fe27bcb3f46cc5b2f2e73361ac6effb +size 2522432 diff --git a/1_data_prepare/data/disp-50/scf/diamond.save/wfc6.dat b/1_data_prepare/data/disp-50/scf/diamond.save/wfc6.dat new file mode 100644 index 0000000000000000000000000000000000000000..ce0680ec5572174effd911cd24ae01d5da9a892f --- /dev/null +++ b/1_data_prepare/data/disp-50/scf/diamond.save/wfc6.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0e2d5c5d79efedb596d092975451cdd4eea81b242e82c8d98c93b9b52f736db2 +size 2522432 diff --git a/1_data_prepare/data/disp-50/scf/diamond.save/wfc7.dat b/1_data_prepare/data/disp-50/scf/diamond.save/wfc7.dat new file mode 100644 index 0000000000000000000000000000000000000000..9727b24c2783b9267c93d396068ae3c0435f7446 --- /dev/null +++ b/1_data_prepare/data/disp-50/scf/diamond.save/wfc7.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:98b43872c67bd87681bfaaf7ef4c623a30b3acf5686f9648ced528ef25cc1934 +size 2522432 diff --git a/1_data_prepare/data/disp-50/scf/diamond.save/wfc8.dat b/1_data_prepare/data/disp-50/scf/diamond.save/wfc8.dat new file mode 100644 index 0000000000000000000000000000000000000000..55162b8d0cbcd33033967d00a52bba9ebc5ff5e7 --- /dev/null +++ b/1_data_prepare/data/disp-50/scf/diamond.save/wfc8.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7872c869b358df706ece330cf105034c87e8fcf8deee52226562aed9fd75207c +size 2505140 diff --git a/1_data_prepare/data/disp-50/scf/diamond.save/wfc9.dat b/1_data_prepare/data/disp-50/scf/diamond.save/wfc9.dat new file mode 100644 index 0000000000000000000000000000000000000000..08be27c24a6ac4524d437cfb3725cbfc8539dd1f --- /dev/null +++ b/1_data_prepare/data/disp-50/scf/diamond.save/wfc9.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:24fd71e92b17773c55c753631afdda33ae5baeca33352d2f8db4a591d0099678 +size 2505140 diff --git a/aobasis/siesta.DM b/aobasis/siesta.DM new file mode 100644 index 0000000000000000000000000000000000000000..e622b505ff7f60f79d250b6e3d43ecae561857b3 --- /dev/null +++ b/aobasis/siesta.DM @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ab13466819b4efadca18fc2b4c0b8b1d4dc9c77808ccf05a72b6b8885ef80300 +size 661732 diff --git a/aobasis/siesta.HSX b/aobasis/siesta.HSX new file mode 100644 index 0000000000000000000000000000000000000000..b33e7371b2ac4e7ff1e0f5778bc95f8837a9f9f8 --- /dev/null +++ b/aobasis/siesta.HSX @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:51e80e29e54c9b1e7608de21f227c92ee8f0732e2621c06b8e602efacdec75be +size 1104704